Cobas J C, Constantino-Castillo V, Martín-Pastor M, del Río-Portilla F
Mestrelab Research S.L., Xosé Pasín 6-5C. Santiago de Compostela, A coruña, 15706, Spain.
Magn Reson Chem. 2005 Oct;43(10):843-8. doi: 10.1002/mrc.1623.
(1)H NMR scalar coupling constants are a rich source of information on molecular structure, but their extraction from spectra can be less than straightforward. Previous approaches to J extraction include methods proposed by Hoye, Golotvin, and the 'modified J-doubling' method. Here we describe the ACCA method, currently implemented in the NMR package MestReC, which allows a high degree of automation in the extraction of coupling patterns even in the case of complex multiplets with sublinewidth splitting. The new approach is illustrated by application to strychnine, for which it has detected previously unreported couplings.
（1）¹H NMR标量耦合常数是有关分子结构的丰富信息来源，但其从光谱中的提取并非易事。先前提取耦合常数J的方法包括霍耶、戈洛特文提出的方法以及“改进的J - 双重峰”方法。在此我们描述了目前在NMR软件包MestReC中实现的ACCA方法，即使在具有亚线宽分裂的复杂多重峰情况下，该方法也能在耦合模式提取中实现高度自动化。通过将其应用于士的宁来说明这种新方法，该方法检测到了先前未报道的耦合。
